2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase ID: 306728
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1c2c(C(C1=O)CC(=O)O)c(ccc2C)C
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1c(C)ccc2C
• InChI: InChI=1S/C12H13NO3/c1-6-3-4-7(2)11-10(6)8(5-9(14)15)12(16)13-11/h3-4,8H,5H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: SOSVVLLFFNVGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• Synonyms: (4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 915919-65-2
• MDL Number: MFCD08059749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5403207
• LogD (pH = 7.4): -1.1978313
• Log P: 1.7662061
• Molar Refractivity: 60.5082 cm^3
• Polarizability: 22.228134 Å^3
• Polar Surface Area: 66.4 Å^2